REMARK Name = BDB010578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 -0.540 -0.309 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.003 -0.660 0.257 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.719 -1.540 -0.525 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.091 -1.738 -1.631 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.252 -2.474 -2.700 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.468 -3.011 -2.589 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.335 -2.896 -1.556 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.964 -2.156 -0.486 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.275 -1.085 -1.502 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.946 -3.843 -3.717 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.159 -4.415 -3.637 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.813 -4.351 -2.874 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.342 -5.103 -4.771 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.330 -5.758 -5.059 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.227 -4.948 -5.557 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.328 -4.108 -4.822 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.908 -2.096 0.620 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -4.112 -1.387 0.491 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -5.005 -1.314 1.560 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.459 -0.410 1.393 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.725 -1.957 2.763 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.543 -2.683 2.899 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.641 -2.753 1.834 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.243 0.911 -0.613 0.00 0.00 +0.133 C ATOM 25 N LIG 1 2.270 0.177 0.254 0.00 0.00 -0.291 N ATOM 26 C LIG 1 2.777 -0.092 1.603 0.00 0.00 +0.136 C ATOM 27 C LIG 1 3.143 1.246 2.269 0.00 0.00 +0.179 C ATOM 28 O LIG 1 4.044 2.039 1.483 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 3.550 2.239 0.147 0.00 0.00 +0.185 C BRANCH 24 30 ATOM 30 C LIG 1 4.561 0.115 -1.023 0.00 0.00 +0.084 C ATOM 31 C LIG 1 4.232 -1.244 -1.660 0.00 0.00 +0.043 C ATOM 32 C LIG 1 5.325 0.956 -2.072 0.00 0.00 +0.043 C BRANCH 30 34 ATOM 33 C LIG 1 6.610 -0.771 -0.004 0.00 0.00 +0.194 C ATOM 34 O LIG 1 5.394 -0.055 0.142 0.00 0.00 -0.375 OA ENDBRANCH 30 34 ENDBRANCH 24 30 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.532 0.177 1.319 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -0.713 1.662 0.938 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.182 2.478 2.161 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.701 2.615 2.214 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.262 3.337 0.975 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.521 4.817 1.260 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.352 3.188 -0.257 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.661 1.830 -0.267 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7